5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one

C33H29F2NO4S2 — CID 147955417

About 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one

5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one (PubChem CID 147955417) has the molecular formula C33H29F2NO4S2 and a molecular weight of 605.73 g/mol. Its IUPAC name is 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one.

Molecular Properties

• Compound Name: 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one
• PubChem CID: 147955417
• Molecular Formula: C33H29F2NO4S2
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.15
• IUPAC Name: 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one
• SMILES: COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccc(F)cc5)cc4F)c3s2)o1
• InChI: InChI=1S/C33H29F2NO4S2/c1-38-15-3-2-4-25-10-12-30(39-25)32-20-28-33(42-32)31(13-14-36-28)40-29-11-7-22(18-27(29)35)17-26(41)19-24(37)16-21-5-8-23(34)9-6-21/h5-14,18,20H,2-4,15-17,19H2,1H3
• InChIKey: IOKXQSGRHBPCIZ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 61.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The IUPAC name of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one (CID 147955417) is 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one.

What is the SMILES notation for 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The canonical SMILES for 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one is COCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=S)CC(=O)Cc5ccc(F)cc5)cc4F)c3s2)o1.

What is the InChIKey of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

The InChIKey is IOKXQSGRHBPCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2NO4S2/c1-38-15-3-2-4-25-10-12-30(39-25)32-20-28-33(42-32)31(13-14-36-28)40-29-11-7-22(18-27(29)35)17-26(41)19-24(37)16-21-5-8-23(34)9-6-21/h5-14,18,20H,2-4,15-17,19H2,1H3.

What are the key properties of 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one?

5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one has a molecular weight of 605.73 g/mol, XLogP of 8.71, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-fluoro-4-[2-[5-(4-methoxybutyl)furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-4-sulfanylidenepentan-2-one is sourced from PubChem (CID 147955417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).